通过气相电子衍射和理论分析三酰胺衍生物在气相中的分子结构和构象特性--第二部分：6-碘-3-(三酰胺基甲基)-4-三烯丙基-1,4,2,7-恶氮杂二ilepane 和 2,2,4,4-四甲基-6,8-双(三烯丙基)-3-氧杂-6,8-二氮杂-2,4-二硅杂双环[3.2.2]壬烷

IF 1.9 4区化学 Q2 CHEMISTRY, ORGANIC

Journal of Physical Organic Chemistry Pub Date : 2024-05-19 DOI:10.1002/poc.4613

Bagrat A. Shainyan, Alexey V. Eroshin, Sergey A. Shlykov

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引用次数: 0

摘要

通过气相电子衍射和 DFT 计算研究了 6-碘-3-(三氟甲基)-4-三氟甲基-1,4,2,7-恶氮杂二ilepane 1 及其环化产物 2,2,4,4-四甲基-6,8-双(三氟甲基)-3-氧杂-6,8-二氮杂-2,4-二硅杂双环[3.2.2]壬烷 2。结果表明，1 和 2 在气相中的构象平衡分别包括三个和两个构象，而单晶 X 射线衍射测定的构象只有一个。对这些构象进行了结构分析，并分析了构象转变的路径。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

$Molecular structure and conformational properties of triflamide derivatives in the gas phase—Part II: 6-Iodo-3-(triflamidomethyl)-4-triflyl-1,4,2,7-oxaazadisilepane and 2,2,4,4-tetramethyl-6,8-bis (triflyl)-3-oxa-6,8-diaza-2,4-disilabicyclo[3.2.2]nonane by gas-phase electron diffraction and theoretical calculations$

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Molecular structure and conformational properties of triflamide derivatives in the gas phase—Part II: 6-Iodo-3-(triflamidomethyl)-4-triflyl-1,4,2,7-oxaazadisilepane and 2,2,4,4-tetramethyl-6,8-bis (triflyl)-3-oxa-6,8-diaza-2,4-disilabicyclo[3.2.2]nonane by gas-phase electron diffraction and theoretical calculations

6-Iodo-3-(triflamidomethyl)-4-triflyl-1,4,2,7-oxazadisilepane 1 and the product of its cyclization, 2,2,4,4-tetramethyl-6,8-bis (triflyl)-3-oxa-6,8-diaza-2,4-disilabicyclo[3.2.2]nonane 2, have been studied by gas-phase electron diffraction and DFT calculations. The conformational equilibrium in the gas phase was shown to include three and two conformers for 1 and 2, respectively, in contrast to only one conformer determined by single crystal X-ray diffraction. The structural analysis of the conformers was performed and the pathways of the conformational transitions were analyzed.

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来源期刊

Journal of Physical Organic Chemistry 化学-物理化学

CiteScore

3.60

自引率

11.10%

发文量

161

审稿时长

2.3 months

期刊介绍： The Journal of Physical Organic Chemistry is the foremost international journal devoted to the relationship between molecular structure and chemical reactivity in organic systems. It publishes Research Articles, Reviews and Mini Reviews based on research striving to understand the principles governing chemical structures in relation to activity and transformation with physical and mathematical rigor, using results derived from experimental and computational methods. Physical Organic Chemistry is a central and fundamental field with multiple applications in fields such as molecular recognition, supramolecular chemistry, catalysis, photochemistry, biological and material sciences, nanotechnology and surface science.